MoSi_2(001)表面的氧吸附行为

运用第一原理密度泛函理论方法,首先计算了MoSi_2各清洁表面的表面能,(001)Si-|-Si断面具有较低的表面能,是MoSi_2最可能的解理面;通过生成能及键布居分析研究了单氧原子、双氧原子及氧分子在(001)Si-|-Si断面的吸附行为,发现单氧原子在空位处吸附最稳定,此时O极易与Si结合,得到的Si-O-Si键长及键角与SiO_2的非常接近,表明低浓度下O极易与表面的Si结合生成SiO_2;双氧原子发生空位+顶位吸附时O原子除与Si有强作用外,可与Mo有一定相互作用;氧分子以平行的方式接近空位最有利于吸附,此时氧分子最易分解为氧原子,发生氧原子在空位的吸附.     

Dynamic compensation temperature in kinetic spin-5/2 Ising model on hexagonal lattice

We present a study of the dynamic behavior of a two-sublattice spin-5/2 Ising model with bilinear and crystal-field interactions in the presence of a time-dependent oscillating external magnetic field on alternate layers of a hexagonal lattice by using the Glauber-type stochastic dynamics. The lattice is formed by alternate layers of spins σ=5/2 and S=5/2. We employ the Glauber transition rates to construct the mean-field dynamic equations. First, we investigate the time variations of the average sublattice magnetizations to find the phases in the system and then the thermal behavior of the dynamic sublattice magnetizations to characterize the nature (first- or second-order) of the phase transitions and to obtain the dynamic phase transition (DPT) points. We also study the thermal behavior of the dynamic total magnetization to find the dynamic compensation temperature and to determine the type of the dynamic compensation behavior. We present the dynamic phase diagrams, including the dynamic compensation temperatures, in nine different planes. The phase diagrams contain seven different fundamental phases, thirteen different mixed phases, in which the binary and ternary combination of fundamental phases and the compensation temperature or the L-type behavior strongly depend on the interaction parameters.     

Tuning oxygen packing in silica by nonhydrostatic pressure

The transformation of SiO2 from low pressure tetrahedral phases into denser octahedral phases takes place via the collapse of the oxygen sublattice into a close-packed arrangement. The transition paths and the resulting products are known to be affected by the presence of anisotropic stresses, which are difficult to control, so interpretation of the experimental results is problematic. Based on nonhydrostatic molecular dynamics simulations, we show that the collapse of the oxygen sublattice in the specific case of cristobalite is concomitant with the disappearance of tetrahedral units and that non hydrostatic stresses can be tuned to yield phases with different oxygen close-packed sublattices, including the alpha-PbO2-like phase, for which we provide a microscopic formation path, and phases with a cubic close packing, like anatase, not seen in experiments yet.     

Compensation temperatures,magnetic susceptibilities and phase diagrams of a mixed ferrimagnetic ternary system on the Bethe lattice

Compensation behaviors, magnetic susceptibilities and the phase diagrams of the ternary system of the type ABC consisting of Ising spins σ = 1/2, S = 3/2 and m = 5/2 in the presence of a single-ion anisotropy are studied on the Bethe lattice within the framework of the exact recursion relations. Both ferromagnetic and antiferromagnetic exchange interactions are considered. The exact expressions for sublattice magnetizations and magnetic susceptibilities are obtained, and then thermal behaviors of the sublattice magnetizations, total magnetization, magnetic sublattice susceptibilities and total susceptibility are investigated. We find that the system only undergoes a second order phase transition for the different and same bilinear nearest-neighbor exchange interaction parameters, but displays compensation behaviors for only different bilinear interaction parameters. We also present the phase diagrams for the different and same bilinear nearest-neighbor exchange interaction parameters. A comparison is made with the other ternary system of the type ABC consisting of different spin values.     

Anomalous thermal expansion of high-temperature superconductors at low temperatures

The origins of the anomalous (negative) thermal expansion of high-temperature superconductors (HTSCs) and of the anomalously strong effect of a magnetic field on the thermal expansion coefficient at low temperatures are discussed. A physical model is proposed based on the stabilizing influence of a charge density wave (CDW) arising in the oxygen sublattice in addition to the antiferromagnetic and spin-Peierls ordering in the copper ion sublattice of an HTSC compound. The effects of temperature, magnetic field, and doping on the interaction of such a CDW with the ionic subsystem of an HTSC compound are studied. The conclusions derived from the model are in agreement with experimental data.     

Strongly correlated bistable sublattice and temperature hysteresis of elastic and thermal crystal properties

It is shown that in crystal lattices with a basis the cooperative behavior of a certain type of atoms performing optical long-wavelength vibrations in a double-well potential of the field of the matrix lattice may lead to the formation of a bistable sublattice. As a result of the interaction of the metastable states of such a sublattice with the vibrational states of the matrix lattice, the elastic and thermal properties of the crystal acquire anomalous, hysteresis-like, temperature curves. The concepts developed in the paper make it possible to obtain a qualitative interpretation, which agrees with the experimental data, of the hysteresis-like temperature dependence of the speed and absorption of ultrasonic waves, the specific heat, and the thermal conductivity in superconducting yttrium and bismuth cuprates. Zh. éksp. Teor. Fiz. 116, 168–193 (July 1999)     

Phase diagrams of the mixed spin-1 and spin-1/2 Ising-Heisenberg model on the diamond-like decorated Bethe lattice

The ground-state and finite-temperature behavior of the mixed spin-1 and spin-1/2 Ising-Heisenberg model on the diamond-like decorated Bethe lattice is investigated within the framework of two rigorous methods: the decoration-iteration transformation and exact recursion relations. The model under consideration describes a hybrid classical-quantum system consisting of the Ising and Heisenberg spins, which interact among themselves either through the Ising or XXZ Heisenberg nearest-neighbor interaction. Both sublattice magnetizations of the Ising and Heisenberg spins are exactly calculated with the aim to examine phase diagrams, thermal variations of the total and sublattice magnetizations. The finite-temperature phase diagrams form continuous (second-order) phase transition lines only, which exhibit a small reentrant region if the diamond-like decorated Bethe lattice with a sufficiently high coordination number is considered.     

Dynamic compensation temperature in the mixed spin-1 and spin-2 Ising model in an oscillating field on alternate layers of a hexagonal lattice

The dynamic behavior of a mixed spin-1 and spin-2 Ising system with a crystal-field interaction in the presence of a time-dependent oscillating external magnetic field on a hexagonal lattice is studied by using the Glauber-type stochastic dynamics. The lattice is formed by alternate layers of spins σ=1$\sigma =1$ and S=2. The Hamiltonian model includes intersublattice, intrasublattice and crystal-field interactions. The set of mean-field dynamic equations is obtained by employing the Glauber transition rates. Firstly, we study time variations of the average sublattice magnetizations in order to find the phases in the system, and the thermal behavior of the average sublattice magnetizations in a period or the dynamic sublattice magnetizations to obtain the dynamic phase transition points as well as to characterize the nature (continuous and discontinuous) of transitions. Then, the behavior of the dynamic total magnetization as a function of the temperature is investigated to find the dynamic compensation points as well as determine the type of behavior. We also present the dynamic phase diagrams for both presence and absence of the dynamic compensation temperatures in the nine different planes. According to the values of Hamiltonian parameters, besides the paramagnetic (p), antiferromagnetic (af), ferrimagnetic (i) and non-magnetic (nm) fundamental phases, eight different mixed phases and the compensation temperature or L- and N-types behavior in the Néel classification nomenclature exist in the system.     

Effect of electron irradiation on the structure and properties of the MgB2 superconductor

This paper reports on the results of an investigation into the effect of irradiation of the Bardeen-Cooper-Schriefer superconductor MgB₂ by electrons with a mean energy ē ～ 10 MeV at low doses (0 ≤ Φt ≤ ～5 × 10¹⁶ cm^?2) on the lattice parameters, the intensity and width of diffraction lines, the superconducting transition temperature T _c , and the temperature dependence of the resistivity ρ(T) in the normal state. The results of structural investigations have revealed regularities in the defect formation in the magnesium and boron sublattices of the MgB₂ compound as a function of the electron fluence. At the initial stage, irradiation leads to the formation of vacancies, originally in the magnesium sublattice and then in the boron sublattice. For fluences Φt ≥ ～1 × 10¹⁶ cm^?2, vacancies are formed in both sublattices. The evolution of the electrical and physical properties [T _c , ρ_{273 K}, residual resistivity ratio RRR = ρ_{273 K}/ρ_{50 K}, parameters of the dependence ρ(T)] under electron irradiation is in agreement with the regularities revealed in the formation of radiation-induced defects in the crystal lattice of the MgB₂ compound.     

The spin-2 antiferromagnet on the Bethe lattice

The complete phase diagrams of the antiferromagnetic spin-2 Blume-Capel Ising system is studied on the Bethe lattice by the use of exact recursion relations. In order to specify the states of the system, i.e. the different spin configurations, the ground state phase diagram is obtained on the (H/|J|, D/|J|) plane corresponding to the reduced external magnetic and crystal fields, respectively. As a result, the thermal change of the order-parameters, the magnetisations belonging to the two sublattice system, was investigated to obtain the full phase diagrams of the system on the (H/|J|, kT/|J|) planes. The behavior of the order-parameters with respect to the external magnetic field was also studied for the given values of D/|J|. Besides the interesting thermal and external magnetic field change of the sublattice magnetisations, the system also exhibits interesting critical behaviors including first- and second-order phase transitions, therefore, triciritical points and the reentrant behavior. The calculations are carried out for the coordination number q=4, corresponding to the square lattice, only.     

Magnetic Properties of XXZ Heisenberg Antiferromagnetic and Ferrimagnetic Nanotubes

The spin-1/2 antiferromagnetic and spin-(1/2, 1) ferrimagnetic single-walled nanotubes are described by XXZ Heisenberg model. The sublattice magnetization and the critical temperature of the system are calculated by using the double-time spin Green's function method. At zero temperature, with the increase of the exchange interaction in the circumferential direction, a maximum value appears in the sublattice magnetization curves of antiferromagnetic and ferrimagnetic systems. As the diameter of the tube increases, the spin quantum fluctuations and thermal fluctuations are suppressed. In addition, the spin quantum fluctuation of the spin-1/2 antiferromagnetic system is greater than that of the spin-(1/2, 1) ferrimagnetic system. The critical temperature of the system increases firstly and then tends to a constant with the increase of the diameter of tube, and it decreases to zero as the exchange anisotropy of the system disappears.     

Dynamic compensation temperatures in a mixed spin-1 and spin-3/2 Ising system under a time-dependent oscillating magnetic field

We study the existence of dynamic compensation temperatures in the mixed spin-1 and spin-3/2 Ising ferrimagnetic system Hamiltonian with bilinear and crystal-field interactions in the presence of a time-dependent oscillating external magnetic field on a hexagonal lattice. We employ the Glauber transitions rates to construct the mean-field dynamic equations. We investigate the time dependence of an average sublattice magnetizations, the thermal behavior of the dynamic sublattice magnetizations and the total magnetization. From these studies, we find the phases in the system, and characterize the nature (continuous or discontinuous) of transitions as well as obtain the dynamic phase transition (DPT) points and the dynamic compensation temperatures. We also present dynamic phase diagrams, including the compensation temperatures, in the five different planes. A comparison is made with the results of the available mixed spin Ising systems.     

Application of the sublattice method to the investigation of phonon spectra and frequency density of fluorite-structure crystals

Phonon spectra and state densities of MeF₂ (Me = Ca, Sr, Cd, Ba, or Pb) crystals are calculated in the basis of sublattice state vectors using the Born–Mayer model. The phonon spectra and the sublattice state densities are calculated in the field of the second frozen sublattice. It is demonstrated that optical crystal branches are mainly due to oscillations of fluorine ions; moreover, the topology of optical branches in the spectrum and the crystal state densities are close to the topology of the spectra and state densities of the fluorine sublattice in the frozen metal sublattice. Exception is CaF₂ whose ion and cation masses are close in values.     

Atomic displacements in the V<Subscript>52</Subscript>O<Subscript>64</Subscript> superstructure and the short-range order in superstoichiometric cubic VO<Subscript><Emphasis Type="Italic">y</Emphasis></Subscript> vanadium monoxide with metal vacancies

Atomic displacements in the lattice of the tetragonal V₅₂O₆₄ superstructure have been experimentally determined. It has been found that atomic displacement waves, which are attributed to the formation of the short-range displacement order, appear in the vanadium and oxygen sublattices of this superstructure. It has been shown that the V₅₂O₆₄ superstructure is formed on the basis of disordered superstoichiometric cubic vanadium monoxide with the short-range order in the metallic sublattice. The character of the short-range order is such that vanadium atoms occupying tetrahedral positions are in the environment of four vacant sites of the vanadium sublattice. This means that the superstoichiometric VO_>1.0 vanadium monoxide has a cubic structure differing from the B1-type structure characteristic of most of the strongly nonstoichiometric cubic compounds MX _y (X = C, N, O) of transition metals.     

Interfacial reactions of ultrahigh vacuum deposited ytterbium thin films on silicon

Epitaxial ytterbium silicide thin films were grown on (111)Si by ultrahigh vacuum deposition and subsequent thermal annealing. The epitaxial YbSi(2-x) thin films consist of various kinds of defects such as vacancies, stacking faults, and pinholes. The vacancies were ordered so as to relax the compressive stress in Si sublattice of YbSi(2-x) thin films. The vacancy ordering structure is of an out-of-step structure with higher vacancy concentration after higher temperature annealing so that the compressive stress was further relaxed. A high density of stacking faults was present in the epitaxial YbSi(2-x) thin films. The stacking faults were annihilated by high temperature annealing. Pinholes also formed in the epitaxial YbSi(2-x) thin films and could be avoided by appropriate fabrication process. The epitaxial YbSi(2-x) thin films were thermally stable up to 1000 degrees C.     

磁原胞与化学原胞不一致的磁性晶体的磁结构

本文发展了一个讨论磁原胞与化学原胞不一致的磁性晶体的自旋位形的宏观方法。引进一个有限羣,其元素乃是分布于一个磁原胞内的空间羣的元素。该羣的对称元素作用于次晶格的自旋密度上,使热力势保持不变。利用这原理可以建立热力势按次晶格自旋密度的展式。由热力势取极小条件决定磁性晶体的自旋位形。应用这个方法具体地讨论了四类磁性晶体的自旋位形,对每一类情况得到了与中子衍射实验一致的结果。利用本方法在某些情况下,也可以得到螺旋形的自旋位形。     

非晶Ni-P合金晶化过程中生成的六角亚稳相(Ⅱ)——孪晶生长关系

非晶Ni-P合金晶化过程中生成的六角亚稳相晶体有四种不同取向,用选区电子衍射证明它们之间存在孪晶生长关系。四种晶体共有一个面心立方亚点阵,孪晶关系可用绕此立方亚点阵的<100>轴旋转90o得出。 关键词：     

Formation of three-dimensional arrays of magnetic clusters NiO,Co<Subscript>3</Subscript>O<Subscript>4</Subscript>, and NiCo<Subscript>2</Subscript>O<Subscript>4</Subscript> by the matrix method

A method has been proposed for the formation of three-dimensional arrays of isolated magnetic clusters NiO, Co₃O₄, and NiCo₂O₄ in the sublattice of pores in the matrix of bulk synthetic opals through a single impregnation of the pores with melts of nickel and cobalt nitrate crystal hydrates and their thermal degradation. The method makes it possible to controllably vary the degree of filling of pores in the matrix with oxides within 10–70 vol %. The composition and structure of the synthesized materials, as well as the dependences of their static magnetic susceptibility on the magnetic field strength, have been investigated.     

Effect of dopant polarizability on oxygen sublattice order in phase-stabilized cubic bismuth oxides

Bismuth oxide doped with isovalent rare earth cations retains the high temperature defective fluorite structure upon cooling down to room temperature. However, these doped materials undergo an order-disorder transition of the oxygen sublattice at about 600 °C. When annealed at temperatures less than the transition temperature the oxygen sublattice continues to order, and consequently oxygen ion conductivity undergoes a decay. Modeling of ordered structures based on TEM diffraction patterns indicates a 〈111〉 vacancy ordering in the anion sublattice. Neutron diffraction studies show additional structural changes in the oxygen sublattice due to ordering. These studies indicate that the ionic conductivity is dependent on the distribution of oxygen ions between the regular 8c sites and the interstitial 32f sites in the fluorite structure. Earlier neutron diffraction studies indicate that short range ordering of the anion sublattice is related to the polarizability of the cations. In this study we relate the stability of the disordered structure and the formation of long range order to the polarizability of the dopant cations, in terms of the time constant for conductivity decay and the dielectric constant. Paper presented at the 7th Euroconference on Ionics, Calcatoggio, Corsica, France, Oct. 1–7, 2000.     

Metallic alloy precipitates in high dose indium implanted MgO

Abstract

MgO implanted at room temperature with 150keV In⁺ ions and doses ranging from 10¹⁵ to 10¹⁷ ions cm^?2 was studied by optical absorption and transmission electron microscopy (TEM). Creation of defects in the anionic sublattice (F-, F⁺-, F₂-centers) and in the cationic sublattice (V^?-centers) are observed. Subsequent annealings of the implanted crystals have shown different behaviours depending on the implanted dose. For medium dose (2 × 10¹⁶ ions cm^?2), the formation of In³⁺ species seems to be the preponderant phenomenon. At higher dose (8 × 10¹⁶ ions cm^?2), metallic precipitates are formed between 400 and 700°C. The identification of these precipitates has been achieved using TEM: they are formed of a metallic alloy Mg₃In with a hexagonal structure and their orientation relationship with respect to the MgO matrix is: (0001)Mg₃In//(111)Mgo and [1120]_Mg3In// [l10]MgO.